(5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H16N2O6S2 — CID 6136467

About (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136467) has the molecular formula C22H16N2O6S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6136467
• Molecular Formula: C22H16N2O6S2
• Molecular Weight: 468.51 g/mol
• Exact Mass: 468.04
• IUPAC Name: (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)c(OC)c1
• InChI: InChI=1S/C22H16N2O6S2/c1-28-15-7-9-17(19(11-15)29-2)23-21(25)20(32-22(23)31)12-16-8-10-18(30-16)13-3-5-14(6-4-13)24(26)27/h3-12H,1-2H3/b20-12+
• InChIKey: RNGSSOPKPOZYKR-UDWIEESQSA-N
• XLogP: 5.28
• TPSA: 95.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136467) is (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=S)c(OC)c1.

What is the InChIKey of (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is RNGSSOPKPOZYKR-UDWIEESQSA-N. The full InChI is InChI=1S/C22H16N2O6S2/c1-28-15-7-9-17(19(11-15)29-2)23-21(25)20(32-22(23)31)12-16-8-10-18(30-16)13-3-5-14(6-4-13)24(26)27/h3-12H,1-2H3/b20-12+.

What are the key properties of (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 468.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2,4-dimethoxyphenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).